3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[(1-phenylcyclopentyl)methyl]propanamide

• ChemBase编号: 584165
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: O=C(NCC1(CCCC1)c1ccccc1)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H30N4O2/c32-24(29-19-27(16-6-7-17-27)21-8-2-1-3-9-21)13-15-26-31-30-25(33-26)14-12-20-18-28-23-11-5-4-10-22(20)23/h1-5,8-11,18,28H,6-7,12-17,19H2,(H,29,32)
• InChIKey: YLSCNZCPPWEHFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[(1-phenylcyclopentyl)methyl]propanamide
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[(1-phenylcyclopentyl)methyl]propanamide
• 别名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[(1-phenylcyclopentyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.4041195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.001601
• LogD (pH = 7.4): 4.001601
• Log P: 4.001601
• 摩尔折射率: 129.5237 cm^3
• 极化性: 50.414795 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -6.83
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 9